3-methoxythiophene-2-carbaldehyde

• ChemBase ID: 74661
• Molecular Formular: C6H6O2S
• Molecular Mass: 142.17564
• Monoisotopic Mass: 142.00885043
• SMILES: s1ccc(c1C=O)OC
• Canonical SMILES: COc1ccsc1C=O
• InChI: InChI=1S/C6H6O2S/c1-8-5-2-3-9-6(5)4-7/h2-4H,1H3
• InChIKey: KGJDTMQUUPIAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxythiophene-2-carbaldehyde
• IUPAC Traditional name: 3-methoxythiophene-2-carbaldehyde
• Synonyms: 2-Formyl-3-methoxythiophene; 3-Methoxythiophene-2-carboxaldehyde; 3-methoxythiophene-2-carbaldehyde; 3-Methoxythiophene-2-carboxaldehyde

Database IDs

• CAS Number: 35134-07-7
• MDL Number: MFCD01571098
• PubChem SID: 162039580
• PubChem CID: 588315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4409583
• LogD (pH = 7.4): 1.4409583
• Log P: 1.4409583
• Molar Refractivity: 35.9951 cm^3
• Polarizability: 13.455929 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C
• Hydrophobicity(logP): 1.528

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%